N-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide

C34H36F3N5O3 — CID 177014915

IUPACN-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide
SMILESCCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)Cc2c(C)nn(-c3ccccc3)c21.O=C(Nc1ccccc1)C1=CCC1.[H][H].[H][H]
InChIInChI=1S/C23H21F3N4O2.C11H11NO.2H2/c1-3-29-21-18(14(2)28-30(21)17-10-5-4-6-11-17)13-19(22(29)32)27-20(31)15-8-7-9-16(12-15)23(24,25)26;13-11(9-5-4-6-9)12-10-7-2-1-3-8-10;;/h4-12,19H,3,13H2,1-2H3,(H,27,31);1-3,5,7-8H,4,6H2,(H,12,13);2*1H/t19-;;;/m0.../s1
InChIKeyKZSYYGGIKGPWMS-VLEZWVESSA-N
MW619.69 g/mol
LogP6.74
Rot. Bonds6

About N-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide

N-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide (PubChem CID 177014915) has the molecular formula C34H36F3N5O3 and a molecular weight of 619.69 g/mol. Its IUPAC name is N-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide.

Molecular Properties

Compound NameN-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide
PubChem CID177014915
Molecular FormulaC34H36F3N5O3
Molecular Weight619.69 g/mol
Exact Mass619.28
IUPAC NameN-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide
SMILESCCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)Cc2c(C)nn(-c3ccccc3)c21.O=C(Nc1ccccc1)C1=CCC1.[H][H].[H][H]
InChIInChI=1S/C23H21F3N4O2.C11H11NO.2H2/c1-3-29-21-18(14(2)28-30(21)17-10-5-4-6-11-17)13-19(22(29)32)27-20(31)15-8-7-9-16(12-15)23(24,25)26;13-11(9-5-4-6-9)12-10-7-2-1-3-8-10;;/h4-12,19H,3,13H2,1-2H3,(H,27,31);1-3,5,7-8H,4,6H2,(H,12,13);2*1H/t19-;;;/m0.../s1
InChIKeyKZSYYGGIKGPWMS-VLEZWVESSA-N
XLogP6.74
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methyl 2-(phenylcarbamoyl)cyclobutene-1-carboxylate
CID 177014631
N-[(4S,5S)-4-[3-(cyclopentene-1-carbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176758080
N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide
CID 177014713
7-ethyl-1-(oxan-4-yl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 177013649
N-[(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 164609176
N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176758036
N-[7-ethyl-3-methyl-4-(5-methylthiophen-2-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155424417
tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide
CID 177014218
N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 177014673
N-[3-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide
CID 176758070
N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide
CID 177014476
N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176758224

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide?
The IUPAC name of N-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide (CID 177014915) is N-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide.
What is the SMILES notation for N-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide?
The canonical SMILES for N-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)Cc2c(C)nn(-c3ccccc3)c21.O=C(Nc1ccccc1)C1=CCC1.[H][H].[H][H].
What is the InChIKey of N-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide?
The InChIKey is KZSYYGGIKGPWMS-VLEZWVESSA-N. The full InChI is InChI=1S/C23H21F3N4O2.C11H11NO.2H2/c1-3-29-21-18(14(2)28-30(21)17-10-5-4-6-11-17)13-19(22(29)32)27-20(31)15-8-7-9-16(12-15)23(24,25)26;13-11(9-5-4-6-9)12-10-7-2-1-3-8-10;;/h4-12,19H,3,13H2,1-2H3,(H,27,31);1-3,5,7-8H,4,6H2,(H,12,13);2*1H/t19-;;;/m0.../s1.
What are the key properties of N-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide?
N-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide has a molecular weight of 619.69 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide;molecular hydrogen;N-phenylcyclobutene-1-carboxamide is sourced from PubChem (CID 177014915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).